N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

C13H18BrNO2S2 — CID 106307464

IUPACN-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESO=C(NCCCOCCBr)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H18BrNO2S2/c14-3-6-17-5-1-4-15-13(16)12-8-10-9-18-7-2-11(10)19-12/h8H,1-7,9H2,(H,15,16)
InChIKeyGMCYQVCETUELDX-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.07
Rot. Bonds7

About N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide

N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (PubChem CID 106307464) has the molecular formula C13H18BrNO2S2 and a molecular weight of 364.33 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
PubChem CID106307464
Molecular FormulaC13H18BrNO2S2
Molecular Weight364.33 g/mol
Exact Mass363.00
IUPAC NameN-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
SMILESO=C(NCCCOCCBr)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H18BrNO2S2/c14-3-6-17-5-1-4-15-13(16)12-8-10-9-18-7-2-11(10)19-12/h8H,1-7,9H2,(H,15,16)
InChIKeyGMCYQVCETUELDX-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-bromoethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114171460
N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114008438
6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 81269085
N-(2-piperidin-4-yloxyethyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81266937
N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114317282
N-(2-bromo-3-methoxypropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113274560
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882
N-(3,3-difluoro-2-hydroxypropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 103770045
N-[(4-bromophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80709060
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 107486709
N-[(1-hydroxycyclobutyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 115700141
N-[(2-chlorocyclohexyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114301654

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide (CID 106307464) is N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is O=C(NCCCOCCBr)c1cc2c(s1)CCSC2.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
The InChIKey is GMCYQVCETUELDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S2/c14-3-6-17-5-1-4-15-13(16)12-8-10-9-18-7-2-11(10)19-12/h8H,1-7,9H2,(H,15,16).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide?
N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide has a molecular weight of 364.33 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide is sourced from PubChem (CID 106307464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).